ID: ALA1093917

Max Phase: Preclinical

Molecular Formula: C26H28N2O6S

Molecular Weight: 496.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(C2(C(=O)NS(=O)(=O)Oc3ccccc3)CCN(c3ccccc3OC)CC2)c1

Standard InChI:  InChI=1S/C26H28N2O6S/c1-32-22-12-8-9-20(19-22)26(25(29)27-35(30,31)34-21-10-4-3-5-11-21)15-17-28(18-16-26)23-13-6-7-14-24(23)33-2/h3-14,19H,15-18H2,1-2H3,(H,27,29)

Standard InChI Key:  QHROFXXEUSVSCI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 496.59

Molecular Weight (Monoisotopic): 496.1668

AlogP: 3.68

#Rotatable Bonds: 8

Polar Surface Area: 94.17

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.77

CX Basic pKa: 4.34

CX LogP: 3.49

CX LogD: 3.42

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.51

Np Likeness Score: -0.77

References

1. Asano S, Ban H, Tsuboya N, Uno S, Kino K, Ioriya K, Kitano M, Ueno Y..  (2010)  A novel class of antihyperlipidemic agents with low density lipoprotein receptor up-regulation via the adaptor protein autosomal recessive hypercholesterolemia.,  53  (8): [PMID:20356098] [10.1021/jm901909p]

Source

Source(1):

• Scientific Literature